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Zr3Au5

Alexandria ALEX

Alex-ID: agm005492644 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr3Au5
Alex-ID
agm005492644
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.70
ų
Cell a
5.8996
Å
Cell b
5.8996
Å
Cell c
4.7815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Au5
Zr
3.00 · 37.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-45.3151
eV
Raw total energy
-45.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1915
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Zr3Au4 ZrAu2

Computed at

2023-03-19 05:15:38.157783

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005492644).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005492644
data_agm005492644
_cell_length_a     5.89965
_cell_length_b     5.89965
_cell_length_c     4.78147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.51766
_cell_volume       158.70496
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.78243 0.21757 0.50000 1.00000
  Zr3 Zr 0.21757 0.78243 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.71348 0.71348 0.50000 1.00000
  Au5 Au 0.28652 0.28652 0.50000 1.00000
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